Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Al EAM_QuinticClampedSpline_Ercolessi_Adams_Al__MO_450093727396_001 fcc [4.0320828557] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 16:00:03 -854.799699 1.6198 MDMin: 1 16:00:03 -854.991576 1.2776 MDMin: 2 16:00:03 -855.296662 0.5327 MDMin: 3 16:00:04 -855.417589 0.1620 MDMin: 4 16:00:04 -855.447089 0.1226 MDMin: 5 16:00:04 -855.463249 0.0939 MDMin: 6 16:00:04 -855.473181 0.0782 MDMin: 7 16:00:04 -855.478291 0.0670 MDMin: 8 16:00:04 -855.482334 0.0536 MDMin: 9 16:00:04 -855.484308 0.0511 MDMin: 10 16:00:04 -855.485934 0.0467 MDMin: 11 16:00:04 -855.487240 0.0611 MDMin: 12 16:00:04 -855.488061 0.0440 MDMin: 13 16:00:05 -855.488674 0.0256 MDMin: 14 16:00:05 -855.489325 0.0227 MDMin: 15 16:00:05 -855.490012 0.0199 MDMin: 16 16:00:05 -855.490631 0.0263 MDMin: 17 16:00:05 -855.491028 0.0237 MDMin: 18 16:00:05 -855.491256 0.0142 MDMin: 19 16:00:05 -855.491518 0.0129 MDMin: 20 16:00:05 -855.491821 0.0116 MDMin: 21 16:00:05 -855.492130 0.0104 MDMin: 22 16:00:05 -855.492364 0.0140 MDMin: 23 16:00:05 -855.492450 0.0081 MDMin: 24 16:00:05 -855.492544 0.0075 MDMin: 25 16:00:06 -855.492658 0.0068 MDMin: 26 16:00:06 -855.492776 0.0060 MDMin: 27 16:00:06 -855.492900 0.0057 MDMin: 28 16:00:06 -855.492966 0.0061 MDMin: 29 16:00:06 -855.492984 0.0045 MDMin: 30 16:00:06 -855.493017 0.0043 MDMin: 31 16:00:06 -855.493057 0.0038 MDMin: 32 16:00:06 -855.493102 0.0036 MDMin: 33 16:00:06 -855.493144 0.0043 MDMin: 34 16:00:06 -855.493172 0.0038 MDMin: 35 16:00:07 -855.493186 0.0027 MDMin: 36 16:00:07 -855.493201 0.0027 MDMin: 37 16:00:07 -855.493220 0.0026 MDMin: 38 16:00:07 -855.493244 0.0022 MDMin: 39 16:00:07 -855.493262 0.0036 MDMin: 40 16:00:07 -855.493275 0.0031 MDMin: 41 16:00:07 -855.493280 0.0018 MDMin: 42 16:00:07 -855.493288 0.0016 MDMin: 43 16:00:07 -855.493297 0.0022 MDMin: 44 16:00:07 -855.493307 0.0026 MDMin: 45 16:00:07 -855.493318 0.0016 MDMin: 46 16:00:08 -855.493326 0.0015 MDMin: 47 16:00:08 -855.493331 0.0011 MDMin: 48 16:00:08 -855.493336 0.0009 Optimization terminated successfully. Current function value: 855.487922 Iterations: 15 Function evaluations: 30 Formation Energy: 0.695086974864 Migration Energy: 0.616991277111 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:00:10 -1674.639205 1.6215 MDMin: 1 16:00:10 -1674.831482 1.2786 MDMin: 2 16:00:10 -1675.137042 0.5325 MDMin: 3 16:00:10 -1675.258136 0.1628 MDMin: 4 16:00:10 -1675.287821 0.1233 MDMin: 5 16:00:11 -1675.304251 0.0946 MDMin: 6 16:00:11 -1675.314564 0.0781 MDMin: 7 16:00:11 -1675.319999 0.0677 MDMin: 8 16:00:11 -1675.324276 0.0572 MDMin: 9 16:00:11 -1675.326425 0.0528 MDMin: 10 16:00:11 -1675.328161 0.0464 MDMin: 11 16:00:11 -1675.329616 0.0607 MDMin: 12 16:00:12 -1675.330592 0.0492 MDMin: 13 16:00:12 -1675.331291 0.0260 MDMin: 14 16:00:12 -1675.332017 0.0232 MDMin: 15 16:00:12 -1675.332797 0.0204 MDMin: 16 16:00:12 -1675.333537 0.0261 MDMin: 17 16:00:12 -1675.334071 0.0276 MDMin: 18 16:00:13 -1675.334383 0.0150 MDMin: 19 16:00:13 -1675.334704 0.0134 MDMin: 20 16:00:13 -1675.335075 0.0123 MDMin: 21 16:00:13 -1675.335462 0.0111 MDMin: 22 16:00:13 -1675.335772 0.0149 MDMin: 23 16:00:13 -1675.335949 0.0098 MDMin: 24 16:00:14 -1675.336073 0.0081 MDMin: 25 16:00:14 -1675.336228 0.0074 MDMin: 26 16:00:14 -1675.336407 0.0068 MDMin: 27 16:00:14 -1675.336590 0.0063 MDMin: 28 16:00:14 -1675.336757 0.0088 MDMin: 29 16:00:14 -1675.336825 0.0053 MDMin: 30 16:00:15 -1675.336874 0.0045 MDMin: 31 16:00:15 -1675.336934 0.0041 MDMin: 32 16:00:15 -1675.337010 0.0038 MDMin: 33 16:00:15 -1675.337095 0.0045 MDMin: 34 16:00:15 -1675.337170 0.0074 MDMin: 35 16:00:15 -1675.337227 0.0109 MDMin: 36 16:00:16 -1675.337240 0.0052 MDMin: 37 16:00:16 -1675.337264 0.0025 MDMin: 38 16:00:16 -1675.337290 0.0023 MDMin: 39 16:00:16 -1675.337320 0.0034 MDMin: 40 16:00:16 -1675.337348 0.0054 MDMin: 41 16:00:16 -1675.337366 0.0050 MDMin: 42 16:00:17 -1675.337376 0.0017 MDMin: 43 16:00:17 -1675.337389 0.0016 MDMin: 44 16:00:17 -1675.337406 0.0015 MDMin: 45 16:00:17 -1675.337427 0.0015 MDMin: 46 16:00:17 -1675.337447 0.0031 MDMin: 47 16:00:17 -1675.337460 0.0040 MDMin: 48 16:00:18 -1675.337463 0.0014 MDMin: 49 16:00:18 -1675.337470 0.0010 MDMin: 50 16:00:18 -1675.337480 0.0010 Optimization terminated successfully. Current function value: 1675.332038 Iterations: 15 Function evaluations: 30 Formation Energy: 0.69411642144 Migration Energy: 0.613846525579 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:00:21 -2897.678408 1.6231 MDMin: 1 16:00:21 -2897.871057 1.2797 MDMin: 2 16:00:21 -2898.177060 0.5325 MDMin: 3 16:00:22 -2898.298198 0.1630 MDMin: 4 16:00:22 -2898.327897 0.1235 MDMin: 5 16:00:22 -2898.344389 0.0947 MDMin: 6 16:00:23 -2898.354802 0.0780 MDMin: 7 16:00:23 -2898.360317 0.0681 MDMin: 8 16:00:23 -2898.364660 0.0581 MDMin: 9 16:00:23 -2898.366856 0.0530 MDMin: 10 16:00:24 -2898.368633 0.0463 MDMin: 11 16:00:24 -2898.370141 0.0610 MDMin: 12 16:00:24 -2898.371168 0.0508 MDMin: 13 16:00:24 -2898.371898 0.0260 MDMin: 14 16:00:25 -2898.372651 0.0233 MDMin: 15 16:00:25 -2898.373466 0.0205 MDMin: 16 16:00:25 -2898.374252 0.0260 MDMin: 17 16:00:26 -2898.374838 0.0285 MDMin: 18 16:00:26 -2898.375184 0.0153 MDMin: 19 16:00:26 -2898.375529 0.0135 MDMin: 20 16:00:26 -2898.375928 0.0124 MDMin: 21 16:00:27 -2898.376351 0.0112 MDMin: 22 16:00:27 -2898.376705 0.0151 MDMin: 23 16:00:27 -2898.376926 0.0114 MDMin: 24 16:00:27 -2898.377070 0.0082 MDMin: 25 16:00:28 -2898.377249 0.0076 MDMin: 26 16:00:28 -2898.377460 0.0069 MDMin: 27 16:00:28 -2898.377681 0.0064 MDMin: 28 16:00:29 -2898.377893 0.0090 MDMin: 29 16:00:29 -2898.377992 0.0063 MDMin: 30 16:00:29 -2898.378050 0.0048 MDMin: 31 16:00:30 -2898.378127 0.0045 MDMin: 32 16:00:30 -2898.378231 0.0041 MDMin: 33 16:00:30 -2898.378344 0.0043 MDMin: 34 16:00:31 -2898.378468 0.0071 MDMin: 35 16:00:31 -2898.378555 0.0171 MDMin: 36 16:00:31 -2898.378627 0.0087 MDMin: 37 16:00:31 -2898.378651 0.0026 MDMin: 38 16:00:32 -2898.378686 0.0024 MDMin: 39 16:00:32 -2898.378729 0.0021 MDMin: 40 16:00:32 -2898.378779 0.0031 MDMin: 41 16:00:33 -2898.378828 0.0067 MDMin: 42 16:00:33 -2898.378857 0.0083 MDMin: 43 16:00:33 -2898.378866 0.0027 MDMin: 44 16:00:34 -2898.378883 0.0015 MDMin: 45 16:00:34 -2898.378905 0.0014 MDMin: 46 16:00:34 -2898.378930 0.0020 MDMin: 47 16:00:35 -2898.378955 0.0034 MDMin: 48 16:00:35 -2898.378976 0.0041 MDMin: 49 16:00:35 -2898.378986 0.0013 MDMin: 50 16:00:36 -2898.378998 0.0011 MDMin: 51 16:00:36 -2898.379013 0.0024 MDMin: 52 16:00:37 -2898.379032 0.0029 MDMin: 53 16:00:37 -2898.379052 0.0029 MDMin: 54 16:00:37 -2898.379067 0.0036 MDMin: 55 16:00:38 -2898.379077 0.0021 MDMin: 56 16:00:38 -2898.379084 0.0018 MDMin: 57 16:00:38 -2898.379092 0.0019 MDMin: 58 16:00:38 -2898.379102 0.0023 MDMin: 59 16:00:39 -2898.379111 0.0027 MDMin: 60 16:00:39 -2898.379122 0.0027 MDMin: 61 16:00:39 -2898.379129 0.0022 MDMin: 62 16:00:39 -2898.379136 0.0020 MDMin: 63 16:00:40 -2898.379142 0.0020 MDMin: 64 16:00:40 -2898.379149 0.0021 MDMin: 65 16:00:40 -2898.379156 0.0022 MDMin: 66 16:00:41 -2898.379162 0.0021 MDMin: 67 16:00:41 -2898.379168 0.0011 MDMin: 68 16:00:41 -2898.379173 0.0019 MDMin: 69 16:00:41 -2898.379180 0.0020 MDMin: 70 16:00:42 -2898.379184 0.0018 MDMin: 71 16:00:42 -2898.379188 0.0017 MDMin: 72 16:00:42 -2898.379192 0.0009 Optimization terminated successfully. Current function value: 2898.373659 Iterations: 15 Function evaluations: 30 Formation Energy: 0.693746071894 Migration Energy: 0.612596418057 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6169912771109693, 0.6950869748637842] [5, 0.6138465255794472, 0.6941164214399578] [6, 0.6125964180573646, 0.6937460718936563] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.6169912771109693, 0.6138465255794472] Fitting Results: (array([0.61054711, 0.41242643]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.6138465255794472, 0.6125964180573646] Fitting Results: (array([0.61087924, 0.37091102]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.6169912771109693, 0.6138465255794472, 0.6125964180573646] Fitting Results: (array([0.61069319, 0.40186915]), array([5.97847946e-09]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.6950869748637842, 0.6941164214399578] Fitting Results: (array([0.69309814, 0.12728569]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.6941164214399578, 0.6937460718936563] Fitting Results: (array([0.69323735, 0.10988393]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.6950869748637842, 0.6941164214399578, 0.6937460718936563] Fitting Results: (array([0.69315936, 0.12286046]), array([1.05040956e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6108792373951635, 0.00019588920627564536] Vacancy Formation Energy: [0.6932373499893962, 8.922484296684304e-05] FIRE Uncertainty: 4.33500126746e-05 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.6108792373951635 "source-unit" "eV" "source-std-uncert-value" 0.00019588920627564536 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.0320828557 "source-unit" "angstrom" } "host-b" { "source-value" 4.0320828557 "source-unit" "angstrom" } "host-c" { "source-value" 4.0320828557 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 0.6932373499893962 "source-unit" "eV" "source-std-uncert-value" 8.922484296684304e-05 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.0320828557 "source-unit" "angstrom" } "host-b" { "source-value" 4.0320828557 "source-unit" "angstrom" } "host-c" { "source-value" 4.0320828557 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.440000005182009 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.0320828557 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0320828557 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0320828557 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Al" ] } } ]